5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate

C14H9BrN3S- — CID 3115026

IUPAC5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate
SMILES[S-]c1nnc(-c2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C14H10BrN3S/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12/h1-9H,(H,17,19)/p-1
InChIKeyVPTPLVZQLRTFJZ-UHFFFAOYSA-M
MW331.22 g/mol
LogP3.60
Rot. Bonds2

About 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate

5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate (PubChem CID 3115026) has the molecular formula C14H9BrN3S- and a molecular weight of 331.22 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate
PubChem CID3115026
Molecular FormulaC14H9BrN3S-
Molecular Weight331.22 g/mol
Exact Mass329.97
IUPAC Name5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate
SMILES[S-]c1nnc(-c2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C14H10BrN3S/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12/h1-9H,(H,17,19)/p-1
InChIKeyVPTPLVZQLRTFJZ-UHFFFAOYSA-M
XLogP3.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole
CID 4530857
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate
CID 40516405
2-(4-bromophenyl)-1-phenylbenzimidazole
CID 23094070
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+)
CID 158954413
3-chloro-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 11077118
5-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-10-phenylphenazine
CID 118898296
3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 59096363
5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate
CID 4963878
3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900
9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole
CID 59844937

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate?
The IUPAC name of 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate (CID 3115026) is 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate.
What is the SMILES notation for 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate?
The canonical SMILES for 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate is [S-]c1nnc(-c2ccc(Br)cc2)n1-c1ccccc1.
What is the InChIKey of 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate?
The InChIKey is VPTPLVZQLRTFJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10BrN3S/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12/h1-9H,(H,17,19)/p-1.
What are the key properties of 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate?
5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate has a molecular weight of 331.22 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 3115026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).